Task 38643232
| Name | shp2_A21_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8475_2 |
| Workunit | 31589725 |
| Created | 7 May 2026, 11:24:08 UTC |
| Sent | 7 May 2026, 11:24:12 UTC |
| Report deadline | 12 May 2026, 11:24:12 UTC |
| Received | 7 May 2026, 11:45:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640923 |
| Run time | 6 min 10 sec |
| CPU time | 5 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,350.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 899.18 MB |
| Peak swap size | 7.29 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:37:55 (11548): wrapper (7.9.26016): starting
04:37:55 (11548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
04:38:19 (11548): Library/usr/bin/tar.exe exited; CPU time 0.109375
04:38:19 (11548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
04:43:43 (11548): C:/Windows/system32/cmd.exe exited; CPU time 319.859375
04:43:43 (11548): app exit status: 0x16
04:43:43 (11548): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 4440345 bytes.
Dumping objects ->
{3835236} normal block at 0x000001ABDDB148D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001ABDDB14860, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x000001ABDDB14DA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835203} normal block at 0x000001ABDDB147F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001ABDDB14A20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835161} normal block at 0x000001ABDF636B40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x000001ABDDB0D770, 8 bytes long.
Data: < :ß« > 00 00 3A DF AB 01 00 00
{3833945} normal block at 0x000001ABDDB0CC30, 8 bytes long.
Data: < ԯݫ > 00 D4 AF DD AB 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001ABDDB00F70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ABDDB02030, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001ABDDB15AC0, 16 bytes long.
Data: <xf±Ý« > 78 66 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ABDDB15DE0, 16 bytes long.
Data: <Pf±Ý« > 50 66 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ABDDB10B60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001ABDDB15E30, 16 bytes long.
Data: <(f±Ý« > 28 66 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ABDDB15F70, 16 bytes long.
Data: < f±Ý« > 00 66 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ABDDB15D90, 16 bytes long.
Data: <Øe±Ý« > D8 65 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ABDDB15A70, 16 bytes long.
Data: <°e±Ý« > B0 65 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ABDDB14A90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001ABDDB159D0, 16 bytes long.
Data: <8 °Ý« > 38 04 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ABDDB10E00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001ABDDB158E0, 16 bytes long.
Data: < °Ý« > 10 04 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ABDDB15A20, 16 bytes long.
Data: <è °Ý« > E8 03 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ABDDB15CA0, 16 bytes long.
Data: <À °Ý« > C0 03 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ABDDB15D40, 16 bytes long.
Data: < °Ý« > 98 03 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ABDDB15F20, 16 bytes long.
Data: <p °Ý« > 70 03 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ABDDB15570, 16 bytes long.
Data: <H °Ý« > 48 03 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ABDDB10B00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001ABDDB15980, 16 bytes long.
Data: < °Ý« > 20 03 B0 DD AB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ABDDB00320, 320 bytes long.
Data: < Y±Ý« ±Ý« > 80 59 B1 DD AB 01 00 00 00 0B B1 DD AB 01 00 00
{268} normal block at 0x000001ABDDB16010, 16 bytes long.
Data: < e±Ý« > 90 65 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ABDDB15C50, 16 bytes long.
Data: <he±Ý« > 68 65 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ABDDB10920, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001ABDDB161F0, 16 bytes long.
Data: <@e±Ý« > 40 65 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ABDDB10560, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001ABDDB15750, 16 bytes long.
Data: < d±Ý« > 88 64 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ABDDB160B0, 16 bytes long.
Data: <`d±Ý« > 60 64 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ABDDB15B60, 16 bytes long.
Data: <8d±Ý« > 38 64 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ABDDB155C0, 16 bytes long.
Data: < d±Ý« > 10 64 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ABDDB157A0, 16 bytes long.
Data: <èc±Ý« > E8 63 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ABDDB15480, 16 bytes long.
Data: <Àc±Ý« > C0 63 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ABDDB16100, 16 bytes long.
Data: <ÀL±Ý« > C0 4C B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001ABDDB14CC0, 40 bytes long.
Data: < a±Ý« @kcß« > 00 61 B1 DD AB 01 00 00 40 6B 63 DF AB 01 00 00
{254} normal block at 0x000001ABDDB16240, 16 bytes long.
Data: < c±Ý« > A0 63 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001ABDDB15CF0, 16 bytes long.
Data: <xc±Ý« > 78 63 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001ABDDB10500, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001ABDDB15C00, 16 bytes long.
Data: <Pc±Ý« > 50 63 B1 DD AB 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001ABDDB16350, 992 bytes long.
Data: < \±Ý« ±Ý« > 00 5C B1 DD AB 01 00 00 00 05 B1 DD AB 01 00 00
{86} normal block at 0x000001ABDDB11220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001ABDDB0D1D0, 16 bytes long.
Data: <0ٯݫ > 30 D9 AF DD AB 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001ABDDAFD930, 40 bytes long.
Data: <ÐÑ°Ý« ±Ý« > D0 D1 B0 DD AB 01 00 00 20 12 B1 DD AB 01 00 00
{63} normal block at 0x000001ABDDB0CFA0, 16 bytes long.
Data: < êd ÷ > 80 EA 64 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ABDDB0D4A0, 16 bytes long.
Data: <@éd ÷ > 40 E9 64 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ABDDB0D040, 16 bytes long.
Data: <øWa ÷ > F8 57 61 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ABDDB0D680, 16 bytes long.
Data: <ØWa ÷ > D8 57 61 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001ABDDB0D3B0, 16 bytes long.
Data: <P a ÷ > 50 04 61 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001ABDDB0CBE0, 16 bytes long.
Data: <0 a ÷ > 30 04 61 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001ABDDB0CF50, 16 bytes long.
Data: <à a ÷ > E0 02 61 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001ABDDB0D810, 16 bytes long.
Data: < a ÷ > 10 04 61 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001ABDDB0CF00, 16 bytes long.
Data: <p a ÷ > 70 04 61 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001ABDDB0D130, 16 bytes long.
Data: < À_ ÷ > 18 C0 5F 81 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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